Microwave (MW) energy is becoming the most environment-friendly heating method for chemical synthesis because of higher yields and shorter reaction times. In general, efficient and effective chemical reactions start from ground-state molecules that are interacting bindingly via van der Waals and Coulombic interactions. On the other hand, molecular modeling based onmolecular mechanics (MM) and quantum mechanic calculation (QM) is a theoretical computational experiment for verifying non-covalent bonding molecules via van der Waals and Coulombic interactions. Then, we employ the DFT-based molecular modeling to verify MW-energy effects on chemical reactions. We use density functional theory (DFT) in Spartan-14 as do-it-yourself computational calculations.